2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide

C17H17ClF4N4O5 — CID 19535865

IUPAC2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
SMILESCC(C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)n1nc(C(F)F)c(Cl)c1C(F)F
InChIInChI=1S/C17H17ClF4N4O5/c1-7(25-13(16(21)22)11(18)12(24-25)15(19)20)17(29)23-10(6-27)14(28)8-2-4-9(5-3-8)26(30)31/h2-5,7,10,14-16,27-28H,6H2,1H3,(H,23,29)
InChIKeyFHWIRQDKMPPWPE-UHFFFAOYSA-N
MW468.79 g/mol
LogP3.09
Rot. Bonds9

About 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide

2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide (PubChem CID 19535865) has the molecular formula C17H17ClF4N4O5 and a molecular weight of 468.79 g/mol. Its IUPAC name is 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide.

Molecular Properties

Compound Name2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
PubChem CID19535865
Molecular FormulaC17H17ClF4N4O5
Molecular Weight468.79 g/mol
Exact Mass468.08
IUPAC Name2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
SMILESCC(C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)n1nc(C(F)F)c(Cl)c1C(F)F
InChIInChI=1S/C17H17ClF4N4O5/c1-7(25-13(16(21)22)11(18)12(24-25)15(19)20)17(29)23-10(6-27)14(28)8-2-4-9(5-3-8)26(30)31/h2-5,7,10,14-16,27-28H,6H2,1H3,(H,23,29)
InChIKeyFHWIRQDKMPPWPE-UHFFFAOYSA-N
XLogP3.09
TPSA130.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.79
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 19531704
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 19535135
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87590162
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
CID 88666679
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 19521125
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19535784

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
The IUPAC name of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide (CID 19535865) is 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide.
What is the SMILES notation for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
The canonical SMILES for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide is CC(C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)n1nc(C(F)F)c(Cl)c1C(F)F.
What is the InChIKey of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
The InChIKey is FHWIRQDKMPPWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF4N4O5/c1-7(25-13(16(21)22)11(18)12(24-25)15(19)20)17(29)23-10(6-27)14(28)8-2-4-9(5-3-8)26(30)31/h2-5,7,10,14-16,27-28H,6H2,1H3,(H,23,29).
What are the key properties of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide has a molecular weight of 468.79 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide is sourced from PubChem (CID 19535865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).